----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Wednesday, 19 June 2024 11:36AM Process ID: 7119 Host: emerson PSIDATADIR: /root/psi4conda/share/psi4 Memory: 500.0 MiB Threads: 2 ==> Input File <== -------------------------------------------------------------------------- psi4.set_memory('8GB') psi4.core.set_num_threads(12) molecule oxygen_dimer { 0 3 O 0.00000000 0.00000000 2.62151500 O 0.00000000 0.00000000 1.37848500 -- 0 3 O 0.43947747 0.00000000 5.98947747 O -0.43947747 0.00000000 5.11052253 } set basis aug-cc-pVTZ E = energy('MP2',molecule=oxygen_dimer, bsse_type='cp') Efinal = E* psi_hartree2kcalmol psi4.print_out("MP2/aug-cc-pVTZ = ") psi4.print_out("%10.6f" % (Efinal)) -------------------------------------------------------------------------- Memory set to 7.451 GiB by Python driver. Threads set to 12 by Python driver. Scratch directory: /tmp/ //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Setup: N-Body Levels [1, 2]// //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'function_kwargs': {}, 'reference': 'uhf'}, 'model': {'basis': 'aug-cc-pvtz', 'method': 'mp2'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [8, 8, 8, 8], 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [1, 3], 'fragments': [[0, 1], [2, 3]], 'geometry': [1.157905270826037e-17, -2.179770739823724, 0.0, 1.157905270826037e-17, -4.528757005551569, 0.0, -0.8304920566091089, 4.184755929296752, 0.0, 0.8304920566091089, 2.5237718160785345, 0.0], 'mass_numbers': [16, 16, 16, 16], 'masses': [15.99491461957, 15.99491461957, 15.99491461957, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 3, 'name': 'oxygen_dimer', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [False, False, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['O', 'O', 'O', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ SCF Algorithm Type (re)set to DF. *** tstart() called on emerson *** at Wed Jun 19 11:36:09 2024 => Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-4 entry O line 331 file /root/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UHF Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 3: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(O) 0.000000000000 -2.179770739824 0.000000000000 15.994914619570 Gh(O) 0.000000000000 -4.528757005552 0.000000000000 15.994914619570 O -0.830492056609 4.184755929297 0.000000000000 15.994914619570 O 0.830492056609 2.523771816079 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 2.80949 B = 0.07652 C = 0.07450 [cm^-1] Rotational constants: A = 84226.48900 B = 2294.15536 C = 2233.32423 [MHz] Nuclear repulsion = 27.245795812132201 Charge = 0 Multiplicity = 3 Electrons = 16 Nalpha = 9 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 56 Number of basis functions: 184 Number of Cartesian functions: 220 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry O line 286 file /root/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.109 GiB; user supplied 5.588 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 5722 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 6.3327 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 120 Number of basis functions: 416 Number of Cartesian functions: 524 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.9600496040E-04. Reciprocal condition number of the overlap matrix is 3.5526365949E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 120 120 A" 64 64 ------------------------- Total 184 184 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UHF iter SAD: -148.78176567283731 -1.48782e+02 0.00000e+00 @DF-UHF iter 1: -149.62424943247728 -8.42484e-01 2.17044e-03 DIIS/ADIIS @DF-UHF iter 2: -149.66352237798421 -3.92729e-02 7.57844e-04 DIIS/ADIIS @DF-UHF iter 3: -149.66880298048409 -5.28060e-03 3.01583e-04 DIIS/ADIIS @DF-UHF iter 4: -149.67035768427192 -1.55470e-03 7.90017e-05 DIIS @DF-UHF iter 5: -149.67047211773090 -1.14433e-04 2.22944e-05 DIIS @DF-UHF iter 6: -149.67048103687279 -8.91914e-06 2.78281e-06 DIIS @DF-UHF iter 7: -149.67048113052971 -9.36569e-08 1.00696e-06 DIIS @DF-UHF iter 8: -149.67048113696239 -6.43269e-09 4.15225e-07 DIIS @DF-UHF iter 9: -149.67048113874264 -1.78025e-09 1.13872e-07 DIIS @DF-UHF iter 10: -149.67048113939407 -6.51426e-10 9.55902e-08 DIIS @DF-UHF iter 11: -149.67048114005527 -6.61203e-10 9.35299e-08 DIIS @DF-UHF iter 12: -149.67048114074578 -6.90505e-10 9.33036e-08 DIIS @DF-UHF iter 13: -149.67048114133263 -5.86851e-10 9.33131e-08 DIIS @DF-UHF iter 14: -149.67048114020267 1.12996e-09 9.30657e-08 DIIS @DF-UHF iter 15: -149.67048111129071 2.89120e-08 8.43943e-08 DIIS @DF-UHF iter 16: -149.67048103427993 7.70108e-08 6.66100e-08 DIIS @DF-UHF iter 17: -149.67048102533818 8.94175e-09 5.67751e-08 DIIS @DF-UHF iter 18: -149.67048099810853 2.72296e-08 3.15827e-08 DIIS @DF-UHF iter 19: -149.67048099378056 4.32797e-09 1.00817e-08 DIIS @DF-UHF iter 20: -149.67048099362631 1.54245e-10 5.14171e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 5.242868019E-02 @S^2 Expected: 2.000000000E+00 @S^2 Observed: 2.052428680E+00 @S Expected: 1.000000000E+00 @S Observed: 1.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -20.765774 2Ap -20.765204 3Ap -1.691206 4Ap -1.221945 5Ap -0.833946 1App -0.833914 6Ap -0.756021 7Ap -0.573629 2App -0.573599 Alpha Virtual: 8Ap 0.071164 9Ap 0.101956 10Ap 0.104287 3App 0.127443 11Ap 0.131927 12Ap 0.151811 4App 0.162333 13Ap 0.183193 14Ap 0.204305 5App 0.207377 6App 0.237920 15Ap 0.251883 16Ap 0.269474 17Ap 0.301535 18Ap 0.325244 19Ap 0.349365 20Ap 0.437913 21Ap 0.467618 22Ap 0.588675 7App 0.591973 8App 0.597750 23Ap 0.605618 24Ap 0.625748 9App 0.655216 25Ap 0.664059 26Ap 0.686327 10App 0.692845 27Ap 0.740104 11App 0.753959 28Ap 0.754617 29Ap 0.777593 12App 0.797596 30Ap 0.804179 13App 0.810269 31Ap 0.833285 32Ap 0.836978 14App 0.866778 33Ap 0.883103 15App 0.889728 34Ap 0.920409 35Ap 0.973589 36Ap 0.989158 16App 0.996427 37Ap 1.056975 38Ap 1.135903 17App 1.143682 39Ap 1.168819 18App 1.258612 40Ap 1.275961 41Ap 1.341673 42Ap 1.483587 43Ap 1.595429 19App 1.863704 44Ap 1.865620 20App 1.891796 45Ap 1.900836 21App 1.948133 46Ap 1.996349 47Ap 2.019260 22App 2.019589 48Ap 2.098207 23App 2.147590 49Ap 2.177892 24App 2.178343 50Ap 2.187239 25App 2.218256 51Ap 2.219229 52Ap 2.226526 26App 2.243863 53Ap 2.252630 27App 2.282558 54Ap 2.312391 28App 2.324824 55Ap 2.363472 56Ap 2.377597 29App 2.379984 57Ap 2.381510 30App 2.405609 58Ap 2.406546 59Ap 2.425900 60Ap 2.553372 31App 2.568693 61Ap 2.579338 32App 2.588425 62Ap 2.588938 63Ap 2.596855 33App 2.598501 64Ap 2.636610 34App 2.640946 35App 2.669091 65Ap 2.717076 66Ap 2.773357 67Ap 2.796745 36App 2.810449 68Ap 2.839347 69Ap 2.930738 70Ap 2.988533 37App 3.054726 38App 3.137932 71Ap 3.143104 72Ap 3.186799 39App 3.193269 73Ap 3.304647 74Ap 3.560573 75Ap 3.639335 40App 4.077522 76Ap 4.135453 41App 4.240120 77Ap 4.263740 78Ap 4.374481 79Ap 4.652927 42App 4.807527 80Ap 4.817517 81Ap 4.929107 43App 5.947513 82Ap 5.989518 83Ap 6.056050 84Ap 6.142480 44App 6.152938 85Ap 6.229842 45App 6.318195 86Ap 6.344696 46App 6.495444 87Ap 6.533996 47App 6.849314 48App 6.865144 88Ap 6.869608 89Ap 6.884916 90Ap 6.988240 49App 7.007101 91Ap 7.023835 50App 7.125859 51App 7.142392 92Ap 7.154129 93Ap 7.199568 52App 7.208861 94Ap 7.218800 95Ap 7.339707 53App 7.340094 54App 7.447558 96Ap 7.454495 97Ap 7.490295 55App 7.521243 98Ap 7.521513 56App 7.655541 99Ap 7.674721 100Ap 7.932359 57App 7.974970 101Ap 7.975583 102Ap 8.067044 103Ap 8.307104 58App 8.714865 104Ap 8.724408 105Ap 9.289767 59App 9.641363 106Ap 9.641907 107Ap 9.786690 60App 9.788560 108Ap 9.915151 61App 9.928485 109Ap 9.968969 62App 10.013501 110Ap 10.022619 111Ap 10.802423 112Ap 10.877605 63App 11.076758 113Ap 11.098515 64App 12.037125 114Ap 12.041903 115Ap 12.351213 116Ap 12.561348 117Ap 13.797061 118Ap 15.409323 119Ap 59.683319 120Ap 62.625107 Beta Occupied: 1Ap -20.710509 2Ap -20.709455 3Ap -1.554797 4Ap -1.007661 5Ap -0.697395 6Ap -0.562145 1App -0.562126 Beta Virtual: 7Ap 0.069496 2App 0.077120 8Ap 0.079826 9Ap 0.103773 10Ap 0.106480 3App 0.131173 11Ap 0.134589 12Ap 0.155091 4App 0.169740 13Ap 0.196397 14Ap 0.207728 5App 0.227579 6App 0.242390 15Ap 0.255499 16Ap 0.276222 17Ap 0.310519 18Ap 0.327755 19Ap 0.361758 20Ap 0.460811 21Ap 0.498126 22Ap 0.589654 7App 0.593318 8App 0.598377 23Ap 0.607955 24Ap 0.627938 9App 0.655816 25Ap 0.665124 26Ap 0.691010 10App 0.698500 27Ap 0.743784 28Ap 0.757962 11App 0.760843 29Ap 0.788659 12App 0.816140 30Ap 0.825692 13App 0.833251 31Ap 0.857808 32Ap 0.862835 14App 0.883173 33Ap 0.894097 34Ap 0.947041 15App 0.951294 35Ap 0.991741 36Ap 1.002251 16App 1.005267 37Ap 1.075263 38Ap 1.143306 17App 1.166023 39Ap 1.180338 18App 1.275643 40Ap 1.296591 41Ap 1.352537 42Ap 1.491942 43Ap 1.601730 44Ap 1.876186 19App 1.879043 45Ap 1.919181 20App 1.930503 21App 1.975023 46Ap 2.019269 22App 2.019825 47Ap 2.038774 48Ap 2.122667 23App 2.181266 49Ap 2.206564 24App 2.216866 50Ap 2.227810 51Ap 2.231065 25App 2.238021 52Ap 2.247078 26App 2.259165 53Ap 2.286338 27App 2.309124 54Ap 2.330789 28App 2.344194 55Ap 2.377382 56Ap 2.380585 29App 2.381423 57Ap 2.387619 30App 2.408056 58Ap 2.417229 59Ap 2.437648 60Ap 2.559120 31App 2.570562 61Ap 2.580203 32App 2.588956 62Ap 2.590816 63Ap 2.597733 33App 2.598752 64Ap 2.639881 34App 2.645661 35App 2.681584 65Ap 2.735555 66Ap 2.781083 67Ap 2.816990 36App 2.829281 68Ap 2.861621 69Ap 2.935508 70Ap 3.001666 37App 3.073570 71Ap 3.151964 38App 3.167224 72Ap 3.211782 39App 3.212737 73Ap 3.334086 74Ap 3.619700 75Ap 3.643665 40App 4.188440 76Ap 4.216547 41App 4.240505 77Ap 4.280701 78Ap 4.397420 79Ap 4.665913 80Ap 4.844912 42App 4.897271 81Ap 4.987637 43App 5.971793 82Ap 6.013658 83Ap 6.079085 84Ap 6.179588 44App 6.186969 85Ap 6.267650 45App 6.377003 86Ap 6.401210 46App 6.554722 87Ap 6.591324 47App 6.902206 88Ap 6.922930 48App 6.969604 89Ap 6.982866 90Ap 7.028158 49App 7.103175 91Ap 7.129812 50App 7.155413 92Ap 7.160944 51App 7.174421 93Ap 7.203610 52App 7.229670 94Ap 7.279022 95Ap 7.339784 53App 7.340118 96Ap 7.464422 54App 7.505020 97Ap 7.519796 55App 7.521292 98Ap 7.541596 56App 7.684178 99Ap 7.702237 100Ap 7.956430 57App 7.975053 101Ap 7.978059 102Ap 8.069782 103Ap 8.326368 58App 8.714888 104Ap 8.724482 105Ap 9.289910 59App 9.641364 106Ap 9.641909 107Ap 9.786732 60App 9.788567 108Ap 9.915266 61App 9.928514 109Ap 9.969067 62App 10.013516 110Ap 10.022662 111Ap 10.802571 112Ap 10.877807 63App 11.076771 113Ap 11.098670 64App 12.037135 114Ap 12.042331 115Ap 12.352635 116Ap 12.605909 117Ap 13.842568 118Ap 15.409349 119Ap 59.683329 120Ap 62.625115 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] SOCC [ 1, 1 ] NA [ 7, 2 ] NB [ 6, 1 ] @DF-UHF Final Energy: -149.67048099362631 => Energetics <= Nuclear Repulsion Energy = 27.2457958121322008 One-Electron Energy = -260.0132275965643771 Two-Electron Energy = 83.0969507908058773 Total Energy = -149.6704809936263132 UHF NO Occupations: HONO-2 : 6 Ap 1.9893570 HONO-1 : 2App 1.0000000 HONO-0 : 7 Ap 1.0000000 LUNO+0 : 8 Ap 0.0106430 LUNO+1 : 3App 0.0106358 LUNO+2 : 9 Ap 0.0035516 LUNO+3 : 10 Ap 0.0013560 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000836 0.0000000 0.0000836 Dipole Y : -53.6680751 53.6682220 0.0001469 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0001690 ------------------------------------------------------------------------------------ *** tstop() called on emerson at Wed Jun 19 11:36:17 2024 Module time: user time = 18.76 seconds = 0.31 minutes system time = 12.35 seconds = 0.21 minutes total time = 8 seconds = 0.13 minutes Total time: user time = 18.76 seconds = 0.31 minutes system time = 12.35 seconds = 0.21 minutes total time = 8 seconds = 0.13 minutes *** tstart() called on emerson *** at Wed Jun 19 11:36:17 2024 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1-4 entry O line 264 file /root/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory UMP2 Wavefunction, 12 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- -------------------------------------------------------- NBF = 184, NAUX = 424 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR ALPHA 0 9 9 175 175 0 BETA 0 7 7 177 177 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -149.6704809936263132 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1361769673377506 [Eh] Opposite-Spin Energy = -0.3419076384238189 [Eh] Correlation Energy = -0.4780846057615694 [Eh] Total Energy = -150.1485655993878936 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0453923224459169 [Eh] SCS Opposite-Spin Energy = -0.4102891661085826 [Eh] SCS Correlation Energy = -0.4556814885544995 [Eh] SCS Total Energy = -150.1261624821808027 [Eh] ----------------------------------------------------------- *** tstop() called on emerson at Wed Jun 19 11:36:18 2024 Module time: user time = 3.44 seconds = 0.06 minutes system time = 1.16 seconds = 0.02 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 22.20 seconds = 0.37 minutes system time = 13.51 seconds = 0.23 minutes total time = 9 seconds = 0.15 minutes Psi4 stopped on: Wednesday, 19 June 2024 11:36AM Psi4 wall time for execution: 0:00:09.69 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Wednesday, 19 June 2024 11:36AM Process ID: 7119 Host: emerson PSIDATADIR: /root/psi4conda/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'function_kwargs': {}, 'reference': 'uhf'}, 'model': {'basis': 'aug-cc-pvtz', 'method': 'mp2'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [8, 8, 8, 8], 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [3, 1], 'fragments': [[0, 1], [2, 3]], 'geometry': [1.157905270826037e-17, -2.179770739823724, 0.0, 1.157905270826037e-17, -4.528757005551569, 0.0, -0.8304920566091089, 4.184755929296752, 0.0, 0.8304920566091089, 2.5237718160785345, 0.0], 'mass_numbers': [16, 16, 16, 16], 'masses': [15.99491461957, 15.99491461957, 15.99491461957, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 3, 'name': 'oxygen_dimer', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, False, False], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['O', 'O', 'O', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ SCF Algorithm Type (re)set to DF. *** tstart() called on emerson *** at Wed Jun 19 11:36:19 2024 => Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-4 entry O line 331 file /root/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UHF Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 3: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.000000000000 -2.179770739824 0.000000000000 15.994914619570 O 0.000000000000 -4.528757005552 0.000000000000 15.994914619570 Gh(O) -0.830492056609 4.184755929297 0.000000000000 15.994914619570 Gh(O) 0.830492056609 2.523771816079 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 2.80949 B = 0.07652 C = 0.07450 [cm^-1] Rotational constants: A = 84226.48900 B = 2294.15536 C = 2233.32423 [MHz] Nuclear repulsion = 27.245795743369019 Charge = 0 Multiplicity = 3 Electrons = 16 Nalpha = 9 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 56 Number of basis functions: 184 Number of Cartesian functions: 220 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry O line 286 file /root/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.109 GiB; user supplied 5.588 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 5722 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 6.3327 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 120 Number of basis functions: 416 Number of Cartesian functions: 524 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.9600496040E-04. Reciprocal condition number of the overlap matrix is 3.5526365949E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 120 120 A" 64 64 ------------------------- Total 184 184 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UHF iter SAD: -148.78176582404717 -1.48782e+02 0.00000e+00 @DF-UHF iter 1: -149.62422133507718 -8.42456e-01 2.17040e-03 DIIS/ADIIS @DF-UHF iter 2: -149.66349392631957 -3.92726e-02 7.57793e-04 DIIS/ADIIS @DF-UHF iter 3: -149.66877537035163 -5.28144e-03 3.01595e-04 DIIS/ADIIS @DF-UHF iter 4: -149.67033027348356 -1.55490e-03 7.90004e-05 DIIS @DF-UHF iter 5: -149.67044471509769 -1.14442e-04 2.22925e-05 DIIS @DF-UHF iter 6: -149.67045364029087 -8.92519e-06 2.70926e-06 DIIS @DF-UHF iter 7: -149.67045373555209 -9.52612e-08 5.29749e-07 DIIS @DF-UHF iter 8: -149.67045373773112 -2.17904e-09 3.82588e-07 DIIS @DF-UHF iter 9: -149.67045373868257 -9.51445e-10 6.77665e-08 DIIS @DF-UHF iter 10: -149.67045373877909 -9.65201e-11 2.77689e-08 DIIS @DF-UHF iter 11: -149.67045373880313 -2.40448e-11 1.56084e-08 DIIS @DF-UHF iter 12: -149.67045373881527 -1.21361e-11 9.27747e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 5.246111666E-02 @S^2 Expected: 2.000000000E+00 @S^2 Observed: 2.052461117E+00 @S Expected: 1.000000000E+00 @S Observed: 1.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -20.765841 2Ap -20.765266 3Ap -1.691234 4Ap -1.221986 5Ap -0.833949 1App -0.833942 6Ap -0.756070 7Ap -0.573635 2App -0.573633 Alpha Virtual: 8Ap 0.069210 9Ap 0.098956 10Ap 0.106960 3App 0.127713 11Ap 0.135079 12Ap 0.158968 4App 0.162530 13Ap 0.192842 14Ap 0.201335 5App 0.203924 15Ap 0.229786 6App 0.243444 16Ap 0.278824 17Ap 0.296245 18Ap 0.304495 19Ap 0.347871 20Ap 0.450014 21Ap 0.524810 22Ap 0.571121 7App 0.573586 8App 0.588432 23Ap 0.608765 24Ap 0.632114 25Ap 0.658885 9App 0.661090 10App 0.702059 26Ap 0.702489 27Ap 0.714440 28Ap 0.753087 29Ap 0.755942 11App 0.773008 12App 0.780391 30Ap 0.783903 31Ap 0.814509 13App 0.815064 32Ap 0.857355 33Ap 0.870473 14App 0.877927 15App 0.891934 34Ap 0.924059 35Ap 0.973808 36Ap 0.987278 16App 1.041078 37Ap 1.064770 17App 1.100426 38Ap 1.138686 39Ap 1.209810 18App 1.243098 40Ap 1.254555 41Ap 1.321119 42Ap 1.454107 43Ap 1.750405 19App 1.853639 44Ap 1.853648 45Ap 1.870155 20App 1.870709 21App 1.927931 46Ap 1.967282 47Ap 2.053095 22App 2.058914 48Ap 2.063163 23App 2.153858 49Ap 2.154105 50Ap 2.164848 24App 2.169274 51Ap 2.186321 25App 2.219313 52Ap 2.236199 26App 2.239193 53Ap 2.248318 54Ap 2.264163 27App 2.274689 55Ap 2.319830 28App 2.320574 56Ap 2.341786 57Ap 2.384828 29App 2.385376 30App 2.397575 58Ap 2.419518 59Ap 2.475935 60Ap 2.539463 31App 2.582211 32App 2.590341 61Ap 2.600711 33App 2.607502 62Ap 2.614228 63Ap 2.642024 34App 2.653355 64Ap 2.688054 65Ap 2.710052 35App 2.734463 66Ap 2.788509 36App 2.811963 67Ap 2.822580 68Ap 2.832565 69Ap 2.868707 37App 3.002410 70Ap 3.039935 71Ap 3.091489 38App 3.100607 72Ap 3.173265 39App 3.220674 73Ap 3.301868 74Ap 3.613990 75Ap 3.834600 40App 4.084188 76Ap 4.118783 41App 4.225852 77Ap 4.250530 78Ap 4.340290 79Ap 4.526084 80Ap 4.766534 42App 4.807945 81Ap 4.826476 43App 5.989339 82Ap 6.008761 83Ap 6.133005 44App 6.133880 84Ap 6.151440 85Ap 6.248409 86Ap 6.298271 45App 6.298382 87Ap 6.466616 46App 6.466827 47App 6.833710 88Ap 6.834313 89Ap 6.862807 48App 6.863863 90Ap 6.987718 49App 6.990125 91Ap 7.069598 50App 7.086750 92Ap 7.136632 51App 7.147178 93Ap 7.179404 52App 7.214767 94Ap 7.260099 95Ap 7.308889 53App 7.360165 96Ap 7.397944 54App 7.441447 97Ap 7.484025 55App 7.597475 98Ap 7.600751 56App 7.666769 99Ap 7.672180 100Ap 7.941103 101Ap 7.972710 57App 7.986455 102Ap 8.066988 103Ap 8.405052 58App 8.703981 104Ap 8.732531 105Ap 9.292557 59App 9.658752 106Ap 9.673931 107Ap 9.705975 60App 9.806339 108Ap 9.811898 61App 9.894680 109Ap 9.967747 62App 10.011788 110Ap 10.069202 111Ap 10.786982 112Ap 10.859071 63App 11.073870 113Ap 11.185518 64App 12.031598 114Ap 12.079910 115Ap 12.392502 116Ap 12.615208 117Ap 14.028455 118Ap 15.383958 119Ap 59.461411 120Ap 62.114227 Beta Occupied: 1Ap -20.710569 2Ap -20.709514 3Ap -1.554828 4Ap -1.007683 5Ap -0.697426 1App -0.562123 6Ap -0.562122 Beta Virtual: 7Ap 0.069902 8Ap 0.076167 2App 0.076794 9Ap 0.102184 10Ap 0.109262 3App 0.133046 11Ap 0.138084 12Ap 0.166624 4App 0.170834 13Ap 0.192220 14Ap 0.207814 5App 0.212580 15Ap 0.244962 6App 0.258445 16Ap 0.283881 17Ap 0.299045 18Ap 0.306724 19Ap 0.366317 20Ap 0.495896 21Ap 0.525666 22Ap 0.570856 7App 0.572834 8App 0.590391 23Ap 0.615384 24Ap 0.634287 9App 0.663069 25Ap 0.663170 26Ap 0.703737 10App 0.704793 27Ap 0.714109 28Ap 0.759271 29Ap 0.765899 11App 0.781589 12App 0.789999 30Ap 0.795568 31Ap 0.843551 13App 0.849112 32Ap 0.866122 14App 0.882679 33Ap 0.892290 15App 0.960688 34Ap 0.973920 35Ap 0.993611 36Ap 1.005863 16App 1.066843 37Ap 1.073313 17App 1.103266 38Ap 1.147784 39Ap 1.231951 40Ap 1.264265 18App 1.265568 41Ap 1.323985 42Ap 1.456448 43Ap 1.760465 19App 1.875462 44Ap 1.875738 45Ap 1.880080 20App 1.881809 21App 1.964071 46Ap 1.997252 47Ap 2.056411 22App 2.064259 48Ap 2.074122 49Ap 2.191929 23App 2.206041 50Ap 2.219584 24App 2.220595 51Ap 2.231780 25App 2.233230 52Ap 2.250169 26App 2.254471 53Ap 2.257078 54Ap 2.270363 27App 2.280120 55Ap 2.335321 28App 2.337946 56Ap 2.349805 57Ap 2.386972 29App 2.390363 30App 2.401356 58Ap 2.428627 59Ap 2.478928 60Ap 2.552665 31App 2.582764 32App 2.590670 61Ap 2.606050 33App 2.608387 62Ap 2.615875 63Ap 2.647492 34App 2.655326 64Ap 2.693322 65Ap 2.721939 35App 2.748733 66Ap 2.810188 67Ap 2.830289 36App 2.833570 68Ap 2.840410 69Ap 2.879624 37App 3.003177 70Ap 3.059678 71Ap 3.116445 38App 3.140295 72Ap 3.203432 39App 3.245604 73Ap 3.329536 74Ap 3.621623 75Ap 3.873698 40App 4.191333 76Ap 4.217878 41App 4.228694 77Ap 4.256389 78Ap 4.364646 79Ap 4.527090 80Ap 4.768478 42App 4.897364 81Ap 4.912859 43App 6.013168 82Ap 6.032503 83Ap 6.165983 44App 6.166929 84Ap 6.186248 85Ap 6.272335 86Ap 6.357658 45App 6.357776 87Ap 6.527299 46App 6.527508 88Ap 6.903030 47App 6.904413 48App 6.952564 89Ap 6.953118 49App 7.080500 90Ap 7.088161 50App 7.108146 91Ap 7.111172 92Ap 7.148367 51App 7.190923 93Ap 7.230432 52App 7.235132 94Ap 7.270875 95Ap 7.310158 53App 7.364997 96Ap 7.398460 54App 7.481471 97Ap 7.536424 98Ap 7.602696 55App 7.610246 56App 7.695335 99Ap 7.700570 100Ap 7.960148 101Ap 7.976231 57App 7.986967 102Ap 8.074247 103Ap 8.422053 58App 8.703990 104Ap 8.732723 105Ap 9.292892 59App 9.658759 106Ap 9.673953 107Ap 9.706063 60App 9.806344 108Ap 9.811904 61App 9.894688 109Ap 9.967783 62App 10.011792 110Ap 10.069228 111Ap 10.787014 112Ap 10.859397 63App 11.073872 113Ap 11.185768 64App 12.031598 114Ap 12.080037 115Ap 12.393148 116Ap 12.660782 117Ap 14.073071 118Ap 15.384030 119Ap 59.461416 120Ap 62.114230 Final Occupation by Irrep: Ap App DOCC [ 6, 1 ] SOCC [ 1, 1 ] NA [ 7, 2 ] NB [ 6, 1 ] @DF-UHF Final Energy: -149.67045373881527 => Energetics <= Nuclear Repulsion Energy = 27.2457957433690190 One-Electron Energy = -260.0126769718893343 Two-Electron Energy = 83.0964274897050501 Total Energy = -149.6704537388152403 UHF NO Occupations: HONO-2 : 6 Ap 1.9893508 HONO-1 : 7 Ap 1.0000000 HONO-0 : 2App 1.0000000 LUNO+0 : 8 Ap 0.0106492 LUNO+1 : 3App 0.0106433 LUNO+2 : 9 Ap 0.0035516 LUNO+3 : 10 Ap 0.0013585 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0000771 0.0000000 0.0000771 Dipole Y : 53.6679251 -53.6682220 -0.0002969 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0003067 ------------------------------------------------------------------------------------ *** tstop() called on emerson at Wed Jun 19 11:36:24 2024 Module time: user time = 13.85 seconds = 0.23 minutes system time = 8.22 seconds = 0.14 minutes total time = 5 seconds = 0.08 minutes Total time: user time = 36.32 seconds = 0.61 minutes system time = 22.21 seconds = 0.37 minutes total time = 15 seconds = 0.25 minutes *** tstart() called on emerson *** at Wed Jun 19 11:36:24 2024 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1-4 entry O line 264 file /root/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory UMP2 Wavefunction, 12 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- -------------------------------------------------------- NBF = 184, NAUX = 424 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR ALPHA 0 9 9 175 175 0 BETA 0 7 7 177 177 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -149.6704537388152687 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.1361808881771859 [Eh] Opposite-Spin Energy = -0.3420171933463603 [Eh] Correlation Energy = -0.4781980815235462 [Eh] Total Energy = -150.1486518203388130 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0453936293923953 [Eh] SCS Opposite-Spin Energy = -0.4104206320156323 [Eh] SCS Correlation Energy = -0.4558142614080277 [Eh] SCS Total Energy = -150.1262680002232912 [Eh] ----------------------------------------------------------- *** tstop() called on emerson at Wed Jun 19 11:36:26 2024 Module time: user time = 3.16 seconds = 0.05 minutes system time = 0.83 seconds = 0.01 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 39.48 seconds = 0.66 minutes system time = 23.04 seconds = 0.38 minutes total time = 17 seconds = 0.28 minutes Psi4 stopped on: Wednesday, 19 June 2024 11:36AM Psi4 wall time for execution: 0:00:07.12 ----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.7 release Git: Rev {HEAD} 6ce35a5 D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, A. Jiang, S. Behnle, A. G. Heide, M. F. Herbst, and D. L. Poole Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Wednesday, 19 June 2024 11:36AM Process ID: 7119 Host: emerson PSIDATADIR: /root/psi4conda/share/psi4 Memory: 7.5 GiB Threads: 12 ==> Input QCSchema <== -------------------------------------------------------------------------- {'driver': 'energy', 'extras': {'psiapi': True, 'wfn_qcvars_only': True}, 'id': None, 'keywords': {'function_kwargs': {}, 'reference': 'uhf'}, 'model': {'basis': 'aug-cc-pvtz', 'method': 'mp2'}, 'molecule': {'atom_labels': ['', '', '', ''], 'atomic_numbers': [8, 8, 8, 8], 'fix_com': True, 'fix_orientation': True, 'fragment_charges': [0.0, 0.0], 'fragment_multiplicities': [3, 3], 'fragments': [[0, 1], [2, 3]], 'geometry': [1.157905270826037e-17, -2.179770739823724, 0.0, 1.157905270826037e-17, -4.528757005551569, 0.0, -0.8304920566091089, 4.184755929296752, 0.0, 0.8304920566091089, 2.5237718160785345, 0.0], 'mass_numbers': [16, 16, 16, 16], 'masses': [15.99491461957, 15.99491461957, 15.99491461957, 15.99491461957], 'molecular_charge': 0.0, 'molecular_multiplicity': 5, 'name': 'oxygen_dimer', 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.molparse.from_string', 'version': 'v0.25.1'}, 'real': [True, True, True, True], 'schema_name': 'qcschema_molecule', 'schema_version': 2, 'symbols': ['O', 'O', 'O', 'O'], 'validated': True}, 'protocols': {'stdout': True}, 'provenance': {'creator': 'QCElemental', 'routine': 'qcelemental.models.results', 'version': 'v0.25.1'}, 'schema_name': 'qcschema_input', 'schema_version': 1} -------------------------------------------------------------------------- Scratch directory: /tmp/ SCF Algorithm Type (re)set to DF. *** tstart() called on emerson *** at Wed Jun 19 11:36:26 2024 => Loading Basis Set <= Name: AUG-CC-PVTZ Role: ORBITAL Keyword: BASIS atoms 1-4 entry O line 331 file /root/psi4conda/share/psi4/basis/aug-cc-pvtz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UHF Reference 12 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: cs Full point group: Cs Geometry (in Bohr), charge = 0, multiplicity = 5: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O 0.000000000000 -2.179770739824 0.000000000000 15.994914619570 O 0.000000000000 -4.528757005552 0.000000000000 15.994914619570 O -0.830492056609 4.184755929297 0.000000000000 15.994914619570 O 0.830492056609 2.523771816079 0.000000000000 15.994914619570 Running in cs symmetry. Rotational constants: A = 2.80949 B = 0.07652 C = 0.07450 [cm^-1] Rotational constants: A = 84226.48900 B = 2294.15536 C = 2233.32423 [MHz] Nuclear repulsion = 94.186557186706011 Charge = 0 Multiplicity = 5 Electrons = 32 Nalpha = 18 Nbeta = 14 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: AUG-CC-PVTZ Blend: AUG-CC-PVTZ Number of shells: 56 Number of basis functions: 184 Number of Cartesian functions: 220 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-4 entry O line 286 file /root/psi4conda/share/psi4/basis/aug-cc-pvtz-jkfit.gbs ==> Integral Setup <== DFHelper Memory: AOs need 0.109 GiB; user supplied 5.588 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 12 Memory [MiB]: 5722 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 6.3327 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (AUG-CC-PVTZ AUX) Blend: AUG-CC-PVTZ-JKFIT Number of shells: 120 Number of basis functions: 416 Number of Cartesian functions: 524 Spherical Harmonics?: true Max angular momentum: 4 Minimum eigenvalue in the overlap matrix is 1.9600496040E-04. Reciprocal condition number of the overlap matrix is 3.5526365949E-05. Using symmetric orthogonalization. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A' 120 120 A" 64 64 ------------------------- Total 184 184 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UHF iter SAD: -297.58146581444640 -2.97581e+02 0.00000e+00 @DF-UHF iter 1: -299.24323274384824 -1.66177e+00 3.07500e-03 DIIS/ADIIS @DF-UHF iter 2: -299.32307916191519 -7.98464e-02 1.06928e-03 DIIS/ADIIS @DF-UHF iter 3: -299.33361147486960 -1.05323e-02 4.23242e-04 DIIS/ADIIS @DF-UHF iter 4: -299.33666075066867 -3.04928e-03 1.10842e-04 DIIS/ADIIS @DF-UHF iter 5: -299.33688434657154 -2.23596e-04 3.36982e-05 DIIS @DF-UHF iter 6: -299.33690332904638 -1.89825e-05 1.67607e-05 DIIS @DF-UHF iter 7: -299.33690591907111 -2.59002e-06 6.39511e-06 DIIS @DF-UHF iter 8: -299.33690777768254 -1.85861e-06 5.72218e-06 DIIS @DF-UHF iter 9: -299.33690949833482 -1.72065e-06 5.72208e-06 DIIS @DF-UHF iter 10: -299.33691066297433 -1.16464e-06 5.69122e-06 DIIS @DF-UHF iter 11: -299.33691353605826 -2.87308e-06 5.68811e-06 DIIS @DF-UHF iter 12: -299.33691345614943 7.99088e-08 5.68817e-06 DIIS @DF-UHF iter 13: -299.33691128889342 2.16726e-06 5.68260e-06 DIIS @DF-UHF iter 14: -299.33687696866394 3.43202e-05 5.61567e-06 DIIS @DF-UHF iter 15: -299.33685894941357 1.80193e-05 5.57340e-06 DIIS @DF-UHF iter 16: -299.33680363785811 5.53116e-05 6.47724e-06 DIIS @DF-UHF iter 17: -299.33688486453650 -8.12267e-05 1.15930e-05 DIIS @DF-UHF iter 18: -299.33698253250282 -9.76680e-05 6.93300e-05 DIIS @DF-UHF iter 19: -299.33688521600567 9.73165e-05 1.16031e-05 DIIS @DF-UHF iter 20: -299.33685404931992 3.11667e-05 1.19682e-05 DIIS @DF-UHF iter 21: -299.33689343382440 -3.93845e-05 1.08635e-05 DIIS @DF-UHF iter 22: -299.33676724857276 1.26185e-04 6.30356e-06 DIIS @DF-UHF iter 23: -299.33703429708959 -2.67049e-04 4.68203e-05 DIIS @DF-UHF iter 24: -299.33690414331778 1.30154e-04 7.31582e-05 DIIS @DF-UHF iter 25: -299.33704044417459 -1.36301e-04 1.70072e-05 DIIS @DF-UHF iter 26: -299.33704522097713 -4.77680e-06 3.19071e-05 DIIS @DF-UHF iter 27: -299.33696112541242 8.40956e-05 2.28068e-05 DIIS @DF-UHF iter 28: -299.33694214633982 1.89791e-05 2.95674e-05 DIIS @DF-UHF iter 29: -299.33704662455091 -1.04478e-04 6.74487e-06 DIIS @DF-UHF iter 30: -299.33705612931061 -9.50476e-06 1.33411e-05 DIIS @DF-UHF iter 31: -299.33705681219885 -6.82888e-07 1.15582e-06 DIIS @DF-UHF iter 32: -299.33704660155593 1.02106e-05 1.15661e-05 DIIS @DF-UHF iter 33: -299.33705669360802 -1.00921e-05 2.62621e-06 DIIS @DF-UHF iter 34: -299.33705826211542 -1.56851e-06 5.23272e-07 DIIS @DF-UHF iter 35: -299.33705806176158 2.00354e-07 9.95898e-07 DIIS @DF-UHF iter 36: -299.33705828491270 -2.23151e-07 4.61953e-07 DIIS @DF-UHF iter 37: -299.33705833546600 -5.05533e-08 2.06238e-07 DIIS @DF-UHF iter 38: -299.33705834778652 -1.23205e-08 9.37302e-08 DIIS @DF-UHF iter 39: -299.33705834801401 -2.27487e-10 9.33562e-08 DIIS @DF-UHF iter 40: -299.33705834804090 -2.68869e-11 8.75998e-08 DIIS @DF-UHF iter 41: -299.33705834607349 1.96741e-09 8.71447e-08 DIIS @DF-UHF iter 42: -299.33705834333296 2.74053e-09 8.81285e-08 DIIS @DF-UHF iter 43: -299.33705833402234 9.31061e-09 8.47053e-08 DIIS @DF-UHF iter 44: -299.33705828202517 5.19972e-08 8.13531e-08 DIIS @DF-UHF iter 45: -299.33705822688910 5.51361e-08 5.88800e-08 DIIS @DF-UHF iter 46: -299.33705822731872 -4.29623e-10 5.64430e-08 DIIS @DF-UHF iter 47: -299.33705821065325 1.66655e-08 6.87244e-08 DIIS @DF-UHF iter 48: -299.33705820862957 2.02368e-09 3.11925e-08 DIIS @DF-UHF iter 49: -299.33705820681860 1.81097e-09 1.70991e-08 DIIS @DF-UHF iter 50: -299.33705820643172 3.86876e-10 9.93886e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 1.016894618E-01 @S^2 Expected: 6.000000000E+00 @S^2 Observed: 6.101689462E+00 @S Expected: 2.000000000E+00 @S Observed: 2.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1Ap -20.765633 2Ap -20.763937 3Ap -20.762030 4Ap -20.761140 5Ap -1.691838 6Ap -1.689127 7Ap -1.227935 8Ap -1.214877 1App -0.835001 9Ap -0.834414 10Ap -0.833885 2App -0.831132 11Ap -0.765523 12Ap -0.743765 3App -0.576178 13Ap -0.573852 14Ap -0.569673 4App -0.568199 Alpha Virtual: 15Ap 0.090465 16Ap 0.107214 17Ap 0.127674 5App 0.139109 18Ap 0.145467 19Ap 0.161851 6App 0.168275 20Ap 0.197012 21Ap 0.209716 7App 0.210431 8App 0.244004 22Ap 0.259695 23Ap 0.292286 24Ap 0.318317 25Ap 0.339148 26Ap 0.366515 27Ap 0.444172 28Ap 0.456395 9App 0.571803 29Ap 0.576505 10App 0.586746 30Ap 0.601078 31Ap 0.683906 11App 0.700285 32Ap 0.711325 12App 0.748201 33Ap 0.750337 34Ap 0.775320 13App 0.789350 14App 0.791171 35Ap 0.792331 36Ap 0.802284 37Ap 0.826781 15App 0.830593 38Ap 0.830933 16App 0.874425 39Ap 0.875095 17App 0.904614 40Ap 0.910338 41Ap 0.936575 42Ap 0.986509 43Ap 1.008377 44Ap 1.012794 18App 1.017876 45Ap 1.141462 19App 1.142805 46Ap 1.209806 20App 1.256113 47Ap 1.293693 48Ap 1.451093 49Ap 1.583411 50Ap 1.742753 21App 1.838165 51Ap 1.860463 22App 1.860648 23App 1.869635 52Ap 1.870545 53Ap 1.873300 24App 1.873362 25App 1.912049 54Ap 1.937347 26App 2.019761 55Ap 2.022143 56Ap 2.037200 27App 2.141748 57Ap 2.150284 28App 2.151473 58Ap 2.153212 59Ap 2.168208 29App 2.183893 60Ap 2.186248 61Ap 2.202416 30App 2.211245 62Ap 2.236948 31App 2.237807 63Ap 2.251623 64Ap 2.283672 32App 2.286040 65Ap 2.310958 33App 2.323929 34App 2.343402 66Ap 2.361557 67Ap 2.397238 68Ap 2.477708 69Ap 2.577128 35App 2.659401 36App 2.667972 70Ap 2.683743 71Ap 2.747685 37App 2.764415 72Ap 2.793622 73Ap 2.813115 38App 2.899934 74Ap 2.905156 75Ap 2.967969 76Ap 3.052762 39App 3.115054 40App 3.138741 77Ap 3.168587 78Ap 3.222799 79Ap 3.551613 80Ap 3.691891 41App 4.053857 81Ap 4.101504 42App 4.107316 82Ap 4.152816 83Ap 4.327850 84Ap 4.475521 43App 4.806444 85Ap 4.807159 44App 4.809576 86Ap 4.876700 87Ap 5.908775 45App 5.945279 46App 5.956493 88Ap 6.036739 89Ap 6.056049 90Ap 6.101762 47App 6.114764 91Ap 6.141651 92Ap 6.159731 93Ap 6.179158 48App 6.191154 94Ap 6.290373 95Ap 6.298393 49App 6.298559 50App 6.331629 96Ap 6.392807 97Ap 6.466746 51App 6.467034 52App 6.520737 98Ap 6.624273 53App 6.832829 99Ap 6.833573 54App 6.835775 55App 6.852031 100Ap 6.866221 101Ap 6.873348 56App 6.906006 102Ap 6.936776 103Ap 6.984175 57App 6.994616 104Ap 7.005237 58App 7.020501 105Ap 7.030858 106Ap 7.073932 59App 7.134236 60App 7.174970 107Ap 7.183345 108Ap 7.243700 61App 7.449808 62App 7.465471 109Ap 7.475787 110Ap 7.488653 63App 7.654936 111Ap 7.659753 64App 7.671812 112Ap 7.694469 113Ap 7.934920 114Ap 7.968975 115Ap 8.307185 116Ap 8.392426 117Ap 12.443188 118Ap 12.674630 119Ap 13.808302 120Ap 14.027340 Beta Occupied: 1Ap -20.710075 2Ap -20.708537 3Ap -20.707141 4Ap -20.706072 5Ap -1.555303 6Ap -1.552512 7Ap -1.017265 8Ap -0.999186 9Ap -0.710316 10Ap -0.684157 1App -0.567036 11Ap -0.563701 12Ap -0.561719 2App -0.559488 Beta Virtual: 3App 0.070343 13Ap 0.076737 14Ap 0.082827 4App 0.088096 15Ap 0.093410 16Ap 0.113093 17Ap 0.134249 5App 0.149114 18Ap 0.153081 19Ap 0.168636 6App 0.189072 20Ap 0.207479 21Ap 0.225654 7App 0.237106 8App 0.258332 22Ap 0.270877 23Ap 0.302009 24Ap 0.342059 25Ap 0.358962 26Ap 0.372748 27Ap 0.494033 28Ap 0.512475 9App 0.571246 29Ap 0.577860 10App 0.589266 30Ap 0.604551 31Ap 0.691746 32Ap 0.714693 11App 0.717423 33Ap 0.758245 12App 0.761299 34Ap 0.793844 13App 0.818439 35Ap 0.823502 36Ap 0.826248 14App 0.826469 37Ap 0.857609 15App 0.860415 38Ap 0.869979 39Ap 0.931162 16App 0.944052 40Ap 0.954569 17App 0.972468 41Ap 0.976359 42Ap 1.009231 43Ap 1.033226 44Ap 1.044966 18App 1.055878 45Ap 1.161350 19App 1.179009 46Ap 1.241122 20App 1.283965 47Ap 1.322536 48Ap 1.463803 49Ap 1.590812 50Ap 1.758329 21App 1.863143 51Ap 1.875006 22App 1.875604 23App 1.886016 52Ap 1.886296 53Ap 1.892255 24App 1.897844 25App 1.956551 54Ap 1.978667 26App 2.058419 55Ap 2.061155 56Ap 2.071904 57Ap 2.180023 27App 2.190523 58Ap 2.208455 28App 2.221355 59Ap 2.226276 60Ap 2.238668 29App 2.241648 61Ap 2.250032 30App 2.250636 31App 2.254579 62Ap 2.254700 63Ap 2.287385 64Ap 2.312130 32App 2.317697 65Ap 2.332787 33App 2.348412 34App 2.370375 66Ap 2.388464 67Ap 2.427771 68Ap 2.508297 69Ap 2.593865 35App 2.673312 36App 2.687098 70Ap 2.711258 71Ap 2.772783 37App 2.789301 72Ap 2.816531 73Ap 2.837223 38App 2.927001 74Ap 2.930372 75Ap 2.997109 76Ap 3.088286 39App 3.178097 40App 3.200143 77Ap 3.226870 78Ap 3.278604 79Ap 3.612896 80Ap 3.748751 41App 4.165534 81Ap 4.208893 42App 4.216557 82Ap 4.245551 83Ap 4.354754 84Ap 4.510125 43App 4.896002 85Ap 4.896176 44App 4.898556 86Ap 4.964550 87Ap 5.933947 45App 5.970058 46App 5.982525 88Ap 6.060820 89Ap 6.085936 90Ap 6.134822 47App 6.148199 91Ap 6.171463 92Ap 6.195069 93Ap 6.211077 48App 6.226150 94Ap 6.338040 95Ap 6.357769 49App 6.357934 50App 6.389213 96Ap 6.443909 97Ap 6.527415 51App 6.527697 52App 6.579725 98Ap 6.674392 53App 6.876856 99Ap 6.907812 54App 6.945396 100Ap 6.950119 55App 6.953652 101Ap 6.961757 56App 6.971257 102Ap 6.999251 103Ap 7.045258 57App 7.106803 104Ap 7.106994 105Ap 7.111342 58App 7.127274 106Ap 7.139323 59App 7.196654 60App 7.240288 107Ap 7.242675 108Ap 7.303391 61App 7.506824 62App 7.522638 109Ap 7.532692 110Ap 7.544585 63App 7.683578 111Ap 7.688592 64App 7.700633 112Ap 7.723912 113Ap 7.962308 114Ap 7.995915 115Ap 8.326643 116Ap 8.413008 117Ap 12.490245 118Ap 12.720902 119Ap 13.853600 120Ap 14.072054 Final Occupation by Irrep: Ap App DOCC [ 12, 2 ] SOCC [ 2, 2 ] NA [ 14, 4 ] NB [ 12, 2 ] @DF-UHF Final Energy: -299.33705820643172 => Energetics <= Nuclear Repulsion Energy = 94.1865571867060112 One-Electron Energy = -599.4365888297040783 Two-Electron Energy = 205.9129734365663182 Total Energy = -299.3370582064317205 UHF NO Occupations: HONO-2 : 13 Ap 1.0000000 HONO-1 : 14 Ap 1.0000000 HONO-0 : 4App 1.0000000 LUNO+0 : 15 Ap 0.0107169 LUNO+1 : 5App 0.0107121 LUNO+2 : 6App 0.0099611 LUNO+3 : 16 Ap 0.0097667 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.0067163 0.0000000 0.0067163 Dipole Y : -0.0151533 -0.0000000 -0.0151533 Dipole Z : 0.0000000 0.0000000 0.0000000 Magnitude : 0.0165750 ------------------------------------------------------------------------------------ *** tstop() called on emerson at Wed Jun 19 11:36:43 2024 Module time: user time = 40.52 seconds = 0.68 minutes system time = 21.40 seconds = 0.36 minutes total time = 17 seconds = 0.28 minutes Total time: user time = 80.24 seconds = 1.34 minutes system time = 44.94 seconds = 0.75 minutes total time = 34 seconds = 0.57 minutes *** tstart() called on emerson *** at Wed Jun 19 11:36:43 2024 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // DFMP2 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: (AUG-CC-PVTZ AUX) Role: RIFIT Keyword: DF_BASIS_MP2 atoms 1-4 entry O line 264 file /root/psi4conda/share/psi4/basis/aug-cc-pvtz-ri.gbs -------------------------------------------------------- DF-MP2 2nd-Order Density-Fitted Moller-Plesset Theory UMP2 Wavefunction, 12 Threads Rob Parrish, Justin Turney, Andy Simmonett, Ed Hohenstein, and C. David Sherrill -------------------------------------------------------- -------------------------------------------------------- NBF = 184, NAUX = 424 -------------------------------------------------------- CLASS FOCC OCC AOCC AVIR VIR FVIR ALPHA 0 18 18 166 166 0 BETA 0 14 14 170 170 0 -------------------------------------------------------- ----------------------------------------------------------- ==================> DF-MP2 Energies <==================== ----------------------------------------------------------- Reference Energy = -299.3370582064317205 [Eh] Singles Energy = -0.0000000000000000 [Eh] Same-Spin Energy = -0.2712615303326975 [Eh] Opposite-Spin Energy = -0.6831310224763532 [Eh] Correlation Energy = -0.9543925528090507 [Eh] Total Energy = -300.2914507592407745 [Eh] ----------------------------------------------------------- ================> DF-SCS-MP2 Energies <================== ----------------------------------------------------------- SCS Same-Spin Scale = 0.3333333333333333 [-] SCS Opposite-Spin Scale = 1.2000000000000000 [-] SCS Same-Spin Energy = -0.0904205101108992 [Eh] SCS Opposite-Spin Energy = -0.8197572269716238 [Eh] SCS Correlation Energy = -0.9101777370825229 [Eh] SCS Total Energy = -300.2472359435142266 [Eh] ----------------------------------------------------------- *** tstop() called on emerson at Wed Jun 19 11:36:44 2024 Module time: user time = 3.28 seconds = 0.05 minutes system time = 0.69 seconds = 0.01 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 83.52 seconds = 1.39 minutes system time = 45.63 seconds = 0.76 minutes total time = 35 seconds = 0.58 minutes Psi4 stopped on: Wednesday, 19 June 2024 11:36AM Psi4 wall time for execution: 0:00:18.51 //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // ManyBody Results // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< N-Body: Counterpoise Corrected (CP) energies <== n-Body Total Energy Interaction Energy N-body Contribution to Interaction Energy [Eh] [Eh] [kcal/mol] [Eh] [kcal/mol] 1 N/A 0.000000000000 0.000000000000 0.000000000000 0.000000000000 FULL/RTN 2 N/A 0.005766660486 3.618634086999 0.005766660486 3.618634086999 MP2/aug-cc-pVTZ = 3.618634 Psi4 stopped on: Wednesday, 19 June 2024 11:36AM Psi4 wall time for execution: 0:00:38.08 *** Psi4 exiting successfully. 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